mirror of https://github.com/abinit/abinit.git
14124 lines
1003 KiB
XML
14124 lines
1003 KiB
XML
<?xml version="1.0" encoding="UTF-8"?>
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<paw_dataset version="0.7">
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<atom symbol="Si" Z="14.00" core="10.00" valence="4.00"/>
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<pw_ecut low="10.00" medium="10.00" high="10.00"/>
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<xc_functional type="GGA" name="PBE"/>
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<generator type="scalar-relativistic" name="atompaw-4.0.0.12"/>
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<!-- Atompaw 4.0.0.12
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Contact info: Natalie Holzwarth
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email: natalie@wfu.edu, web: pwpaw.wfu.edu
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Energy units=Hartree, length units=bohr
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PAW functions generated on 10/13/2015, 15:01:13.409
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by F. Jollet and M.Torrent
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JTH table v1.0
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The input file is available at the end of this file
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Atompaw -->
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<ae_energy kinetic=" 2.90553409898066207E+02" xc=" -2.06486724308024883E+01" electrostatic=" -5.59741578185287381E+02" total=" -2.89836840718025030E+02"/>
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<core_energy kinetic=" 2.85379871795641861E+02"/>
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<paw_radius rc=" 1.9094498728"/>
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<valence_states>
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<state n=" 3" l="0" f=" 2.0000000E+00" rc=" 1.9094498728" e="-3.9736462E-01" id="Si1"/>
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<state l="0" rc=" 1.9094498728" e=" 1.2500000E+00" id="Si2"/>
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<state n=" 3" l="1" f=" 2.0000000E+00" rc=" 1.9094498728" e="-1.4998148E-01" id="Si3"/>
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<state l="1" rc=" 1.9094498728" e=" 2.2500000E+00" id="Si4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 4.3309254207421976E-04" d=" 6.0632955890390769E-03" istart="0" iend=" 2000" id="log1">
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<values>
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</blochl_local_ionic_potential>
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<ae_partial_wave state="Si1" grid="log1">
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</ae_partial_wave>
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</ae_partial_wave>
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<pseudo_partial_wave state="Si2" grid="log1">
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</ae_partial_wave>
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<pseudo_partial_wave state="Si3" grid="log1">
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</projector_function>
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<kinetic_energy_differences>
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1.3316401975303311E+00 9.5256616672089763E+01 0.0000000000000000E+00
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0.0000000000000000E+00 9.5256616672089763E+01 6.3816432944477338E+03
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3.3584641958684720E+01
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</kinetic_energy_differences>
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<exact_exchange_X_matrix>
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|
-7.8357433134741319E-02 -5.1470054737431683E+00 0.0000000000000000E+00
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0.0000000000000000E+00 -5.1470054737431683E+00 -3.4675130365600205E+02
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</exact_exchange_X_matrix>
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|
<exact_exchange core-core=" -1.9113631685873870E+01"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Si 14
|
|
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 2001
|
|
3 3 0 0 0 0
|
|
3 1 2
|
|
0 0 0
|
|
c
|
|
c
|
|
v
|
|
c
|
|
v
|
|
1
|
|
1.9 1.6 1.75 1.2
|
|
y
|
|
2.5
|
|
n
|
|
y
|
|
4.5
|
|
n
|
|
custom polynom2 7 10.0 vanderbiltortho besselshape
|
|
2 -1.0 ultrasoft
|
|
1.9
|
|
1.9
|
|
1.9
|
|
1.9
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|